GENERAL INFO
| Title: | 056852 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/314624 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Cortes Guzman, Fernando |
| Formula: | C6H9N3 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -398.226036291 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -398.2260363 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.3521 | 3.4637 | 1.6307 | 3.8445 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -47.9495 | -64.6258 | -53.8544 | 0.1962 | -3.6955 | -4.5701 |
Report data
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